[2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate

C47H56F3N11O8S2 — CID 59987996

About [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate

[2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate (PubChem CID 59987996) has the molecular formula C47H56F3N11O8S2 and a molecular weight of 1024.16 g/mol. Its IUPAC name is [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate.

Molecular Properties

• Compound Name: [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate
• PubChem CID: 59987996
• Molecular Formula: C47H56F3N11O8S2
• Molecular Weight: 1024.16 g/mol
• Exact Mass: 1023.37
• IUPAC Name: [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate
• SMILES: Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1COC(=O)[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NC(=O)c1ccc(N=[N+]=[N-])cc1
• InChI: InChI=1S/C47H56F3N11O8S2/c1-29-25-31(38-26-40(47(48,49)50)59-61(38)34-19-21-35(22-20-34)71(52,67)68)13-14-32(29)27-69-45(65)36(55-44(64)30-15-17-33(18-16-30)58-60-51)9-6-8-24-54-41(62)11-3-2-7-23-53-42(63)12-5-4-10-39-43-37(28-70-39)56-46(66)57-43/h13-22,25-26,36-37,39,43H,2-12,23-24,27-28H2,1H3,(H,53,63)(H,54,62)(H,55,64)(H2,52,67,68)(H2,56,57,66)/t36-,37+,39+,43+/m1/s1
• InChIKey: JILHXFLHPUBQKN-YPFLOUGISA-N
• XLogP: 6.99
• TPSA: 281.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1024.16
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate?

The IUPAC name of [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate (CID 59987996) is [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate.

What is the SMILES notation for [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate?

The canonical SMILES for [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate is Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1COC(=O)[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NC(=O)c1ccc(N=[N+]=[N-])cc1.

What is the InChIKey of [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate?

The InChIKey is JILHXFLHPUBQKN-YPFLOUGISA-N. The full InChI is InChI=1S/C47H56F3N11O8S2/c1-29-25-31(38-26-40(47(48,49)50)59-61(38)34-19-21-35(22-20-34)71(52,67)68)13-14-32(29)27-69-45(65)36(55-44(64)30-15-17-33(18-16-30)58-60-51)9-6-8-24-54-41(62)11-3-2-7-23-53-42(63)12-5-4-10-39-43-37(28-70-39)56-46(66)57-43/h13-22,25-26,36-37,39,43H,2-12,23-24,27-28H2,1H3,(H,53,63)(H,54,62)(H,55,64)(H2,52,67,68)(H2,56,57,66)/t36-,37+,39+,43+/m1/s1.

What are the key properties of [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate?

[2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate has a molecular weight of 1024.16 g/mol, XLogP of 6.99, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate is sourced from PubChem (CID 59987996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).